(2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium

C28H35N4ORe- — CID 153371608

IUPAC(2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium
SMILESC/C=C(C)\C(=C(C#N)/[C-]=C/CC)c1ccc(-c2ccc(NCCN3CCOCC3)cc2)n1C.[Re]
InChIInChI=1S/C28H35N4O.Re/c1-5-7-8-24(21-29)28(22(3)6-2)27-14-13-26(31(27)4)23-9-11-25(12-10-23)30-15-16-32-17-19-33-20-18-32;/h6-7,9-14,30H,5,15-20H2,1-4H3;/q-1;/b22-6-,28-24-;
InChIKeyRNZMHKIEZOIFRH-MAHDXPCTSA-N
MW629.82 g/mol
LogP5.45
Rot. Bonds9

About (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium

(2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium (PubChem CID 153371608) has the molecular formula C28H35N4ORe- and a molecular weight of 629.82 g/mol. Its IUPAC name is (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium.

Molecular Properties

Compound Name(2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium
PubChem CID153371608
Molecular FormulaC28H35N4ORe-
Molecular Weight629.82 g/mol
Exact Mass630.24
IUPAC Name(2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium
SMILESC/C=C(C)\C(=C(C#N)/[C-]=C/CC)c1ccc(-c2ccc(NCCN3CCOCC3)cc2)n1C.[Re]
InChIInChI=1S/C28H35N4O.Re/c1-5-7-8-24(21-29)28(22(3)6-2)27-14-13-26(31(27)4)23-9-11-25(12-10-23)30-15-16-32-17-19-33-20-18-32;/h6-7,9-14,30H,5,15-20H2,1-4H3;/q-1;/b22-6-,28-24-;
InChIKeyRNZMHKIEZOIFRH-MAHDXPCTSA-N
XLogP5.45
TPSA53.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.82
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium with MolForge

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Related Compounds

(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide
CID 130374774
(E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide
CID 144928024
4-chloro-N-(2-morpholin-4-ylethyl)aniline
CID 28580807
(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide
CID 166874340
(E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 122683829
(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 144927766
2-ethyl-N-[4-(2-morpholin-4-ylethylamino)phenyl]butanamide
CID 112981413
3-bromo-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 39420305
2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]benzonitrile
CID 118401087
(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile
CID 144927875
(E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide
CID 146519632
(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
CID 122682702

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium?
The IUPAC name of (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium (CID 153371608) is (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium.
What is the SMILES notation for (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium?
The canonical SMILES for (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium is C/C=C(C)\C(=C(C#N)/[C-]=C/CC)c1ccc(-c2ccc(NCCN3CCOCC3)cc2)n1C.[Re].
What is the InChIKey of (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium?
The InChIKey is RNZMHKIEZOIFRH-MAHDXPCTSA-N. The full InChI is InChI=1S/C28H35N4O.Re/c1-5-7-8-24(21-29)28(22(3)6-2)27-14-13-26(31(27)4)23-9-11-25(12-10-23)30-15-16-32-17-19-33-20-18-32;/h6-7,9-14,30H,5,15-20H2,1-4H3;/q-1;/b22-6-,28-24-;.
What are the key properties of (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium?
(2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium has a molecular weight of 629.82 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-but-1-enyl-4-methyl-3-[1-methyl-5-[4-(2-morpholin-4-ylethylamino)phenyl]pyrrol-2-yl]hexa-2,4-dienenitrile;rhenium is sourced from PubChem (CID 153371608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).